1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine

C12H21F2N — CID 105108104

IUPAC1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N/c1-3-5-11(15-4-2)10-6-8-12(13,14)9-7-10/h3,10-11,15H,1,4-9H2,2H3
InChIKeyXLECFXKMLLPNPG-UHFFFAOYSA-N
MW217.30 g/mol
LogP3.37
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine

1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine (PubChem CID 105108104) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine
PubChem CID105108104
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N/c1-3-5-11(15-4-2)10-6-8-12(13,14)9-7-10/h3,10-11,15H,1,4-9H2,2H3
InChIKeyXLECFXKMLLPNPG-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine (CID 105108104) is 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine?
The InChIKey is XLECFXKMLLPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N/c1-3-5-11(15-4-2)10-6-8-12(13,14)9-7-10/h3,10-11,15H,1,4-9H2,2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine?
1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine has a molecular weight of 217.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 105108104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).